[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate

C33H38N2O7 — CID 12033239

IUPAC[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate
SMILESCOc1cccc(C(=O)N(C(=O)OC(OC(C)=O)c2ccc(C)cc2)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIInChI=1S/C33H38N2O7/c1-20-13-15-25(16-14-20)31(41-24(5)36)42-32(39)34(30(38)27-11-10-12-28(40-9)23(27)4)35(33(6,7)8)29(37)26-18-21(2)17-22(3)19-26/h10-19,31H,1-9H3
InChIKeyYMPJDTASIHHTOX-UHFFFAOYSA-N
MW574.67 g/mol
LogP6.63
Rot. Bonds6

About [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate

[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate (PubChem CID 12033239) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate.

Molecular Properties

Compound Name[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate
PubChem CID12033239
Molecular FormulaC33H38N2O7
Molecular Weight574.67 g/mol
Exact Mass574.27
IUPAC Name[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate
SMILESCOc1cccc(C(=O)N(C(=O)OC(OC(C)=O)c2ccc(C)cc2)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIInChI=1S/C33H38N2O7/c1-20-13-15-25(16-14-20)31(41-24(5)36)42-32(39)34(30(38)27-11-10-12-28(40-9)23(27)4)35(33(6,7)8)29(37)26-18-21(2)17-22(3)19-26/h10-19,31H,1-9H3
InChIKeyYMPJDTASIHHTOX-UHFFFAOYSA-N
XLogP6.63
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate
CID 70214688
[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate
CID 101132704
[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate
CID 70216023
benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate
CID 70218331
[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70169817
N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 24971173
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
N'-(3,5-dimethylbenzoyl)-3-methoxy-N',2-dimethylbenzohydrazide
CID 11771754
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylpentan-3-yl)-3-methoxy-2-methylbenzohydrazide
CID 174925580
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-3-methoxy-2-methylbenzamide
CID 10065805
N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 59016614
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353

Frequently Asked Questions

What is the IUPAC name of [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate?
The IUPAC name of [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate (CID 12033239) is [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate.
What is the SMILES notation for [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate?
The canonical SMILES for [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate is COc1cccc(C(=O)N(C(=O)OC(OC(C)=O)c2ccc(C)cc2)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C.
What is the InChIKey of [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate?
The InChIKey is YMPJDTASIHHTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-20-13-15-25(16-14-20)31(41-24(5)36)42-32(39)34(30(38)27-11-10-12-28(40-9)23(27)4)35(33(6,7)8)29(37)26-18-21(2)17-22(3)19-26/h10-19,31H,1-9H3.
What are the key properties of [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate?
[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate has a molecular weight of 574.67 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate is sourced from PubChem (CID 12033239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).